Ethyl 3-phenylglycidate
기본 정보
- CAS
121-39-1- 표준 SMILES
CCOC(=O)C1OC1c1ccccc1- InChIKey
GOMAKLPNAAZVCJ-UHFFFAOYSA-N- 분자식
- C11H12O3
- 평균 분자량
- 192.21 g/mol
- 단동위원소 질량
- 192.07864424
개요
Ethyl-3-phenylglycidate appears as clear pale yellow or yellow liquid. (NTP, 1992)
이름 및 식별자
- 우선 이름
- Ethyl 3-phenylglycidate
- IUPAC
- ethyl 3-phenyloxirane-2-carboxylate
- 영어명
- Ethyl 3-phenylglycidate
- 분자식
- C11H12O3
- 분자량
- 192.21
이름 및 동의어
Ethyl 3-phenylglycidate121-39-1Ethyl 3-phenyloxirane-2-carboxylateEthyl phenylglycidateETHYL 2,3-EPOXY-3-PHENYLPROPIONATEOxiranecarboxylic acid, 3-phenyl-, ethyl esterGlycidic acid, 3-phenyl-, ethyl esterFEMA No. 2454DTXSID80258863-Phenylglycidic acid, ethyl esterEthyl 3-phenyl-2,3-epoxypropionateEthyl alpha,beta-epoxyhydrocinnamate
이름 더 보기
FEMA 2454ethyl3-phenyloxiraneβ-epoxyhydrocinnamatestrawberry glycidate 2ethyl3-phenyloxirane-2-ETHYL PHENYLGLYCIDATE FCCEthyl 3-Phenylglycidate ETHYL A B-EPOXYHYDROCINNAMATE
2VVS520ZWMEthyl alpha,beta-epoxy-alpha-phenylpropionateNSC-8899DTXCID9058862-Oxiranecarboxylic acid, 3-phenyl-, ethyl ester3-EPGethyl-3-phenylglycidateRefChem:138719
데이터베이스 식별자
- CAS
121-39-1、54276-44-7- PubChem CID
- 8469
- DTXSID
DTXSID8025886- ChEMBL
CHEMBL1369819- ChEBI
CHEBI:173922- UNII
- 2VVS520ZWM
- EC Number
- 204-467-3
- Nikkaji
- J122.448D
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 38.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 209
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Aromatic Compounds
pHACID VALUE: NOT MORE THAN 1.0
FragrancesFragrance Ingredient (Ethyl 3-phenylglycidate) -> IFRA transparency List
OdorSTRONG FRUITY ODOR SUGGESTIVE OF STRAWBERRY
TasteSWEET TASTE CORRESPONDING TO FRUITY ODOR
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.122 (NTP, 1992) - Denser than water; will sink
1.120-1.128 @ 25/25 °C
1.120-1.125
Flavoring AgentsEU Flavoring substances
Color/FormCOLORLESS TO PALE-YELLOW LIQUID
Solubility
Slightly soluble (1-10 mg/ml) (NTP, 1992)
1:6 IN 70% ALCOHOL; 1:1 IN 80% ALCOHOL
Insoluble in water; Soluble in ether, oils
Soluble (in ethanol)
Flash Point
greater than 200 °F (NTP, 1992)
100 °C
Boiling Point
509 to 518 °F at 760 mmHg (NTP, 1992)
96 °C (0.5 mm Hg)
물리화학적 성질
- 녹는점
- 17 · 17-18 °C
- 끓는 점
- 96 °C/0.5 · 96 °C/0.5 mmHg (lit.)
- 밀도
- 1.102 g/mL · 1.102 g/mL at 25 °C (lit.)
- 증기압
- 0.12 Pa · 0.12Pa at 24℃
- FEMA
- 2454 · 2454 | ETHYL 3-PHENYLGLYCIDATE
- 굴절률
- 20 · n20/D 1.518(lit.)
- 인화점
- 230 °F · >230 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- Insoluble in water
- 물리적 상태
- 액체
- 색상
- 무색~황색으로 투명함
- 냄새
- 100 %에서 · 100.00%에서. 달콤한 딸기 베리 꽃무늬 열대의
- 냄새 유형
- 과일 같은
- 생물학적 소스
- synthetic
- 수용성
- 748.4 mg/L · 748.4mg/L at 24℃
- JECFA Number
- 1576 · 1576
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- 주요 응용
- 향료 및 향
- 화장품 원료 기능
- 향수
- InChI
- 1S/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3
- InChIKey
- GOMAKLPNAAZVCJ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C1OC1c2ccccc2
- LogP
- 2.4 at · 2.4 at 20℃
- EPA
- 3 · Ethyl 3-phenylglycidate (121-39-1)
화학적 성질
Ethyl 3-Phenylglycidate is a colorless liquid with a strawberry-like odor.It is prepared by treating ethyl cinnamatewith peracetic acid or by condensation of benzaldehyde with ethyl chloroacetate (in the aforementioned Darzens reaction, R == H).Theglycidate is used as a long-lasting fragrancematerial for creating harmonic, fruity notes in household and fine fragrances.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H317 (99.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1593 reports by companies from 6 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Oxiranecarboxylic acid, 3-phenyl-, ethyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: Ethyl 3-phenyloxirane-2-carboxylate (EC: 204-467-3)
Oxiranecarboxylic acid, 3-phenyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsThis chemical is probably combustible. (NTP, 1992)
Hazards SummaryA mutagen; [RTECS] No sensitization reactions in 25 human volunteers; [HSDB] May polymerize in contact with catalysts or heat; [CAMEO] Safe when used as a flavoring agent in food; [JECFA] An irritant; [MSDSonline]
FDA RequirementsFDA 121.1164
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsPolymerizable
Reactivity Profile
Epoxides are highly reactive. They polymerize in the presence of catalysts or when heated. These polymerization reactions can be violent. Compounds in this group react with acids, bases, and oxidizing and reducing agents. They react, possibly violently with water in the presence of acid and other catalysts.
Air and Water ReactionsSlightly water soluble.
Hazard Classes and CategoriesSkin Sens. 1B (99.6%)
안전 및 보호
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you spill this chemical, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with alcohol followed by washing with a strong soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
독성 정보
Human Toxicity Excerpts
TESTED AT 4% IN PETROLATUM, IT PRODUCED NO IRRITATION AFTER A 48-HOUR CLOSED-PATCH TEST IN 25 HUMAN SUBJECTS. A MAXIMIZATION TEST WAS CARRIED OUT ON 25 VOLUNTEERS. THE MATERIAL WAS TESTED AT A CONCENTRATION OF 4% IN PETROLATUM AND PRODUCED NO SENSITIZATION REACTIONS.
Non-Human Toxicity ExcerptsETHYL PHENYLGLYCIDATE APPLIED FULL STRENGTH TO INTACT OR ABRADED RABBIT SKIN UNDER OCCLUSION WAS NOT IRRITATING.
규제 정보
FDA RequirementsFDA 121.1164
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MB4970000
- 독성
- The acute oral LD50 value in rats was reported as 2.3 ml/kg (2.0-2.6 ml/ kg) (Shelanski, 1973b). The acute dermal LD50 value in rabbits was reported as > 5 g/kg (Shelanski, 1973a).
- HS 번호
- 29189990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 23-24/25
- 스토리지 클래스
- 10 - Combustible liquids
- 유해 물질 데이터
- 121-39-1(Hazardous Substances Data)
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Uses
Used as a flavor ingredient and a fragrance in soaps, detergents, creams, lotions, and perfumes; [HSDB]
AS FRAGRANCE IN SOAPS, DETERGENTS, CREAMS, LOTIONS, PERFUME
IN BERRY & CHERRY FOOD FLAVORINGS
FLAVORING AGENT IN GELATINS, PUDDINGS & BAKED GOODS
FLAVORING AGENT IN CANDY, ICE CREAM & BEVERAGES
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1980) 6.01X10+5 GRAMS (PRINCPL CUSTMS DISTS)
(1981) 1.82X10+3 GRAMS (PRINCPL CUSTMS DISTS)
U.S. Production
(1979) PROBABLY GREATER THAN 4.54X10+5 GRAMS
(1981) PROBABLY GREATER THAN 4.54X10+5 GRAMS
Methods of Manufacturing
BY THE REACTION OF BENZALDEHYDE AND THE ETHYL ESTER OF MONOCHLORACETIC ACID IN THE PRESENCE OF AN ALKALINE CONDENSING AGENT: BEDOUKIAN PZ, PERFUMERY AND FLAVORING SYNTHETICS 2ND EDITION, 297 (1967), ELSEVIER PUBLISHING COMPANY, NEW YORK.
REACTION OF BENZALDEHYDE WITH ETHYL MONOCHLORACETATE IN PRESENCE OF AN ALKALINE CONDENSING AGENT; REACTION OF THE SILVER SALT OF PHENYL GLYCIDIC ACID WITH ETHYL IODIDE
Household ProductsInformation on 3 consumer products that contain Ethyl 3-Phenylglycidate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information
2-Oxiranecarboxylic acid, 3-phenyl-, ethyl ester: ACTIVE
ASSAY: 99% MIN (98%).
CONCENTRATION IN FINAL PRODUCT (%): SOAP: USUAL 0.01, MAXIMUM 0.1; DETERGENT: USUAL 0.001, MAXIMUM 0.01; CREAMS, LOTIONS: USUAL 0.01, MAXIMUM 0.05; PERFUME: USUAL 0.15, MAXIMUM 0.4.
REPORTED USES: NON-ALCOHOLIC BEVERAGES 4.6 PPM, ICE CREAMS, ICES, ETC 12 PPM, CANDY 18 PPM, BAKED GOODS 20 PPM, GELATINS AND PUDDINGS 10-70 PPM.
THE COUNCIL OF EUROPE (1970) INCLUDED ETHYL PHENYLGLYCIDATE IN ITS LIST OF TEMPORARILY ADMISSIBLE ARTIFICIAL FLAVORING SUBSTANCES.
FEMA 2454
응용 분야
출처Apparently has not been reported to occur in nature.
용도Ethyl 3-Phenyloxirane-2-carboxylate is used in preparation method of early-strength viscosity-breaking Polycarboxylate water reducer containing three viscosity-breaking group and used as concrete additive.
일반 설명Clear pale yellow or yellow liquid.
제조 방법
Usually prepared by the reaction of benzaldehyde and the ethyl ester of monochloracetic acid in the presence of an alkaline condensing agent; by reacting the silver salt of phenyl glycidic acid with ethyl iodide.
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